3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide

C26H24N2O4S — CID 51562434

About 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide

3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide (PubChem CID 51562434) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
• PubChem CID: 51562434
• Molecular Formula: C26H24N2O4S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.15
• IUPAC Name: 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
• SMILES: Cc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C26H24N2O4S/c1-18-7-11-20(12-8-18)28-25(30)17-23(26(28)31)33-16-15-24(29)27-19-9-13-22(14-10-19)32-21-5-3-2-4-6-21/h2-14,23H,15-17H2,1H3,(H,27,29)/t23-/m0/s1
• InChIKey: LBNZATDEECHMAH-QHCPKHFHSA-N
• XLogP: 5.18
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?

The IUPAC name of 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide (CID 51562434) is 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide.

What is the SMILES notation for 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?

The canonical SMILES for 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide is Cc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1.

What is the InChIKey of 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?

The InChIKey is LBNZATDEECHMAH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-7-11-20(12-8-18)28-25(30)17-23(26(28)31)33-16-15-24(29)27-19-9-13-22(14-10-19)32-21-5-3-2-4-6-21/h2-14,23H,15-17H2,1H3,(H,27,29)/t23-/m0/s1.

What are the key properties of 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?

3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide has a molecular weight of 460.56 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 51562434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).